18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol

C22H25N3O3 — CID 142400050

IUPAC18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol
SMILESO=[N+]([O-])c1ccc(N2CCCC34CCCCC3C2Cc2ccc(O)cc24)nc1
InChIInChI=1S/C22H25N3O3/c26-17-7-5-15-12-20-18-4-1-2-9-22(18,19(15)13-17)10-3-11-24(20)21-8-6-16(14-23-21)25(27)28/h5-8,13-14,18,20,26H,1-4,9-12H2
InChIKeyRRNBQYIUZJFKMP-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.35
Rot. Bonds2

About 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol

18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol (PubChem CID 142400050) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol
PubChem CID142400050
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol
SMILESO=[N+]([O-])c1ccc(N2CCCC34CCCCC3C2Cc2ccc(O)cc24)nc1
InChIInChI=1S/C22H25N3O3/c26-17-7-5-15-12-20-18-4-1-2-9-22(18,19(15)13-17)10-3-11-24(20)21-8-6-16(14-23-21)25(27)28/h5-8,13-14,18,20,26H,1-4,9-12H2
InChIKeyRRNBQYIUZJFKMP-UHFFFAOYSA-N
XLogP4.35
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol?
The IUPAC name of 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol (CID 142400050) is 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol is O=[N+]([O-])c1ccc(N2CCCC34CCCCC3C2Cc2ccc(O)cc24)nc1.
What is the InChIKey of 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol?
The InChIKey is RRNBQYIUZJFKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-17-7-5-15-12-20-18-4-1-2-9-22(18,19(15)13-17)10-3-11-24(20)21-8-6-16(14-23-21)25(27)28/h5-8,13-14,18,20,26H,1-4,9-12H2.
What are the key properties of 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol?
18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol has a molecular weight of 379.46 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(5-nitro-2-pyridinyl)-18-azatetracyclo[7.5.4.01,10.02,7]octadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 142400050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).